N-(1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide

• ChemBase编号: 467615
• 分子式: C16H23FN2O3S
• 平均质量: 342.4288232
• 单一同位素质量: 342.14134183
• SMILES: S(=O)(=O)(NC(C(=O)N1CCC(Cc2ccc(F)cc2)CC1)C)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)Cc1ccc(cc1)F)NS(=O)(=O)C
• InChI: InChI=1S/C16H23FN2O3S/c1-12(18-23(2,21)22)16(20)19-9-7-14(8-10-19)11-13-3-5-15(17)6-4-13/h3-6,12,14,18H,7-11H2,1-2H3
• InChIKey: ZONKJBQTYBATFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• IUPAC传统名: N-(1-{4-[(4-fluorophenyl)methyl]piperidin-1-yl}-1-oxopropan-2-yl)methanesulfonamide
• 别名: N-{2-[4-(4-fluorobenzyl)-1-piperidinyl]-1-methyl-2-oxoethyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 10.147117
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2340348
• LogD (pH = 7.4): 1.2333553
• Log P: 1.2340435
• 摩尔折射率: 86.7607 cm^3
• 极化性: 34.185207 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.48
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 4